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27220

Chrysene

Name: Chrysene
Brand: SIAL

purum, ≥97.0%

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About This Item

Empirical Formula (Hill Notation):

C₁₈H₁₂

CAS Number:

218-01-9

Molecular Weight:

228.29

EC Number:

205-923-4

UNSPSC Code:

12352103

MDL number:

MFCD00003698

Beilstein/REAXYS Number:

1909297

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Properties

grade

purum

assay

≥97.0%

bp

448 °C (lit.)

mp

252-254 °C (lit.)

SMILES string

c1ccc2c(c1)ccc3c4ccccc4ccc23

InChI

1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

InChI key

WDECIBYCCFPHNR-UHFFFAOYSA-N

Description

Preparation Note

λ 268 nm, log ε 5.10

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QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

A A Toropov et al.

European journal of medicinal chemistry, 43(4), 714-740 (2007-07-17)

Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the